N-[(2,4-difluorophenyl)methyl]-2-(4-methylpiperidin-1-yl)-4-(1-phenylcyclopentyl)pyrimidine-5-carboxamide

C29H32F2N4O — CID 90910419

IUPACN-[(2,4-difluorophenyl)methyl]-2-(4-methylpiperidin-1-yl)-4-(1-phenylcyclopentyl)pyrimidine-5-carboxamide
SMILESCC1CCN(c2ncc(C(=O)NCc3ccc(F)cc3F)c(C3(c4ccccc4)CCCC3)n2)CC1
InChIInChI=1S/C29H32F2N4O/c1-20-11-15-35(16-12-20)28-33-19-24(27(36)32-18-21-9-10-23(30)17-25(21)31)26(34-28)29(13-5-6-14-29)22-7-3-2-4-8-22/h2-4,7-10,17,19-20H,5-6,11-16,18H2,1H3,(H,32,36)
InChIKeyFKMBNOHFAVTURH-UHFFFAOYSA-N
MW490.60 g/mol
LogP5.78
Rot. Bonds6

About N-[(2,4-difluorophenyl)methyl]-2-(4-methylpiperidin-1-yl)-4-(1-phenylcyclopentyl)pyrimidine-5-carboxamide

N-[(2,4-difluorophenyl)methyl]-2-(4-methylpiperidin-1-yl)-4-(1-phenylcyclopentyl)pyrimidine-5-carboxamide (PubChem CID 90910419) has the molecular formula C29H32F2N4O and a molecular weight of 490.60 g/mol. Its IUPAC name is N-[(2,4-difluorophenyl)methyl]-2-(4-methylpiperidin-1-yl)-4-(1-phenylcyclopentyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[(2,4-difluorophenyl)methyl]-2-(4-methylpiperidin-1-yl)-4-(1-phenylcyclopentyl)pyrimidine-5-carboxamide
PubChem CID90910419
Molecular FormulaC29H32F2N4O
Molecular Weight490.60 g/mol
Exact Mass490.25
IUPAC NameN-[(2,4-difluorophenyl)methyl]-2-(4-methylpiperidin-1-yl)-4-(1-phenylcyclopentyl)pyrimidine-5-carboxamide
SMILESCC1CCN(c2ncc(C(=O)NCc3ccc(F)cc3F)c(C3(c4ccccc4)CCCC3)n2)CC1
InChIInChI=1S/C29H32F2N4O/c1-20-11-15-35(16-12-20)28-33-19-24(27(36)32-18-21-9-10-23(30)17-25(21)31)26(34-28)29(13-5-6-14-29)22-7-3-2-4-8-22/h2-4,7-10,17,19-20H,5-6,11-16,18H2,1H3,(H,32,36)
InChIKeyFKMBNOHFAVTURH-UHFFFAOYSA-N
XLogP5.78
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.60
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2,4-difluorophenyl)methyl]-2-(4-methylpiperidin-1-yl)-4-(1-phenylcyclopentyl)pyrimidine-5-carboxamide?
The IUPAC name of N-[(2,4-difluorophenyl)methyl]-2-(4-methylpiperidin-1-yl)-4-(1-phenylcyclopentyl)pyrimidine-5-carboxamide (CID 90910419) is N-[(2,4-difluorophenyl)methyl]-2-(4-methylpiperidin-1-yl)-4-(1-phenylcyclopentyl)pyrimidine-5-carboxamide.
What is the SMILES notation for N-[(2,4-difluorophenyl)methyl]-2-(4-methylpiperidin-1-yl)-4-(1-phenylcyclopentyl)pyrimidine-5-carboxamide?
The canonical SMILES for N-[(2,4-difluorophenyl)methyl]-2-(4-methylpiperidin-1-yl)-4-(1-phenylcyclopentyl)pyrimidine-5-carboxamide is CC1CCN(c2ncc(C(=O)NCc3ccc(F)cc3F)c(C3(c4ccccc4)CCCC3)n2)CC1.
What is the InChIKey of N-[(2,4-difluorophenyl)methyl]-2-(4-methylpiperidin-1-yl)-4-(1-phenylcyclopentyl)pyrimidine-5-carboxamide?
The InChIKey is FKMBNOHFAVTURH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F2N4O/c1-20-11-15-35(16-12-20)28-33-19-24(27(36)32-18-21-9-10-23(30)17-25(21)31)26(34-28)29(13-5-6-14-29)22-7-3-2-4-8-22/h2-4,7-10,17,19-20H,5-6,11-16,18H2,1H3,(H,32,36).
What are the key properties of N-[(2,4-difluorophenyl)methyl]-2-(4-methylpiperidin-1-yl)-4-(1-phenylcyclopentyl)pyrimidine-5-carboxamide?
N-[(2,4-difluorophenyl)methyl]-2-(4-methylpiperidin-1-yl)-4-(1-phenylcyclopentyl)pyrimidine-5-carboxamide has a molecular weight of 490.60 g/mol, XLogP of 5.78, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-difluorophenyl)methyl]-2-(4-methylpiperidin-1-yl)-4-(1-phenylcyclopentyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 90910419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).